Ion mobility mass spectrometry and molecular dynamics simulations unravel the conformational stability of zinc metallothionein-2 species

Abstract

Ion mobility-mass spectrometry (IM-MS) unraveled different conformational stability in Zn_4–7-metallothionein-2. We introduced a new molecular dynamics simulation approach that permitted the exploration of all of the conformational space confirming the experimental data, and revealed that not only the Zn–S bonds but also the α–β domain interactions modulate protein unfolding.